Structure and spectroscopy of Pa4+ defects in Cs2ZrCl6. An ab initio theoretical study
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چکیده
منابع مشابه
Electronic Structure of Sc @ Ca : An ab Initio Theoretical Study
We have studied the electronic structure of Sc@ Cm at the self-consistent-field HartreeFock (SCF-HF) level of theory employing a double-zeta (DZ) basis set. Binding energies have also been calculated employing a hybrid of H F and density functional theory (herein denoted as HF-BLYP). Several electronic states in Cs, and C3, symmetry were considered. A double-minimum configuration is found for t...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2001
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1398092